4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde

C25H28F3NO2 — CID 87395567

IUPAC4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde
SMILESCCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1C=O
InChIInChI=1S/C25H28F3NO2/c1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28/h9-15,20H,3-8,16H2,1-2H3/b29-17+
InChIKeyLZVPPNPKHOGSRF-STBIYBPSSA-N
MW431.50 g/mol
LogP7.07
Rot. Bonds7

About 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde

4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde (PubChem CID 87395567) has the molecular formula C25H28F3NO2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde.

Molecular Properties

Compound Name4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde
PubChem CID87395567
Molecular FormulaC25H28F3NO2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde
SMILESCCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1C=O
InChIInChI=1S/C25H28F3NO2/c1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28/h9-15,20H,3-8,16H2,1-2H3/b29-17+
InChIKeyLZVPPNPKHOGSRF-STBIYBPSSA-N
XLogP7.07
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde?
The IUPAC name of 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde (CID 87395567) is 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde.
What is the SMILES notation for 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde?
The canonical SMILES for 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde is CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1C=O.
What is the InChIKey of 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde?
The InChIKey is LZVPPNPKHOGSRF-STBIYBPSSA-N. The full InChI is InChI=1S/C25H28F3NO2/c1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28/h9-15,20H,3-8,16H2,1-2H3/b29-17+.
What are the key properties of 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde?
4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde has a molecular weight of 431.50 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde is sourced from PubChem (CID 87395567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).